[Wien] analysing the convergence with the command grep

2011-05-23 Thread mouhamed mahdi
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Rostam Golesorkhtabar
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[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br
Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo

[Wien] isomer shift

2011-05-23 Thread Stefaan Cottenier
I am having trouble finding the Isomer Shift of Fe atom Could someone help me. http://link.aps.org/doi/10.1103/PhysRevB.76.155118 http://link.aps.org/doi/10.1103/PhysRevB.60.4576 Stefaan

[Wien] isomer shift

2011-05-23 Thread Ricardo Faccio
DDear Antonio The isomer shift can be determined by: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus Additionally you need a good alpha coefficient, which converts from e/(a.u)^3 to mm/s. For complete details see: Ch. Spiel, P. Blaha, K.Schwarz: Density

[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? DDear Antonio The isomer shift can be determined by: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus Additionally you need a good alpha coefficient, which converts from e/(a.u)^3 to

[Wien] isomer shift

2011-05-23 Thread Stefaan Cottenier
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? As this equation shows: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus the isomer shift is a difference. Hence, you cannot find it directly in the output. You need two calculations

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Peter Blaha
I have copied this file and complied it. But still i am getting this error. Did you copy the new executable ??? File copied. cd $WIENROOT/SRC_symmetry make cp symmetry .. I checked with diffident version 09.2, 10.1, and 11.1 all of them were doing same thing. Please tell me if i have to do

[Wien] isomer shift

2011-05-23 Thread van...@urisan.tche.br
I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? As this equation shows: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus the

[Wien] Warning during init_lapw run

2011-05-23 Thread santu baidya
to resolve this problem. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110523/329ffb9c/attachment.htm

[Wien] isomer shift

2011-05-23 Thread Ricardo Faccio
at the case.scf file In case of having doubts: grep :RTO case.scf Regards Ricardo I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? As this equation shows:

[Wien] isomer shift

2011-05-23 Thread Stefaan Cottenier
I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? :RTO (not ROT). The xxx is meant to indicate an atom number (:RTO001, :RTO002, etc.). If you don't find it by w2web, try the command line (grep :RTO001 case.scf) Stefaan

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Rostam Golesorkhtabar
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-23 Thread Peter Blaha
Send me your case.outputst file to my private email. Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar: Dear Blaha First of all, Thank you for your quick reply. I have done all the steps you mentioned in the previous e-mail. Unfortunately i am getting same error. Best wishes Rostam On